[4-fluoro-2-(trifluoromethyl)phenyl]methanamine

• ChemBase ID: 7076
• Molecular Formular: C8H7F4N
• Molecular Mass: 193.1414928
• Monoisotopic Mass: 193.05146211
• SMILES: c1c(cc(c(c1)CN)C(F)(F)F)F
• Canonical SMILES: NCc1ccc(cc1C(F)(F)F)F
• InChI: InChI=1S/C8H7F4N/c9-6-2-1-5(4-13)7(3-6)8(10,11)12/h1-3H,4,13H2
• InChIKey: BLQGRYYLPWCHMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-fluoro-2-(trifluoromethyl)phenyl]methanamine
• IUPAC Traditional name: [4-fluoro-2-(trifluoromethyl)phenyl]methanamine
• Synonyms: 4-fluoro-2-trifluoromethylbenzyl amine; [4-Fluoro-2-(trifluoromethyl)benzyl]amine; [[4-Fluoro-2-(trifluoromethyl)phenyl]methyl]amine; 4-Fluoro-2-(trifluoromethyl)benzenemethanamine; 4-Fluoro-2-(trifluoromethyl)benzylamine; 4-Fluoro-2-(trifluoromethyl)benzylamine; 1-[4-fluoro-2-(trifluoromethyl)phenyl]methanamine; 4-Fluoro-2-(trifluoromethyl)benzylamine 97%; 4-氟-2-三氟甲基苄胺

Database IDs

• CAS Number: 202522-22-3
• MDL Number: MFCD00061164
• PubChem SID: 160970383
• PubChem CID: 2734878

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.82200044
• LogD (pH = 7.4): 0.37263218
• Log P: 2.1195648
• Molar Refractivity: 40.7215 cm^3
• Polarizability: 14.669819 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.453; 1.4530
• Hydrophobicity(logP): 2.12

Safety Information

• Storage Warning: Air Sensitive; Corrosive/Store under nitrogen; IRRITANT
• European Hazard Symbols: Corrosive (C)
• UN Number: UN2735
• Hazard Class: 8
• Packing Group: III
• Risk Statements: 34
• Safety Statements: 20-23-26-36/37/39-45
• TSCA Listed: false; 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 95%; 97%

DETAILS

Toronto Research Chemicals - F595960

Used for preparation of heterocycle-substituted amide derivatives as ACAT inhibitors for pharmaceuticals compositions.

REFERENCES

• Kinney, et al.: J. Med. Chem., 35, 4720 (1992)
• Cerecetto, H., et al.: J. Agric. Food Chem., 48, 2995 (1992)